methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate

C27H28F2N4O4 — CID 67984652

About methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate

methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 67984652) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
• PubChem CID: 67984652
• Molecular Formula: C27H28F2N4O4
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(C)nc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)n1
• InChI: InChI=1S/C27H28F2N4O4/c1-14-10-22(26(34)35-2)31-27(30-14)33-16-8-9-17(33)12-18(11-16)36-13-19-24(32-37-25(19)15-6-7-15)23-20(28)4-3-5-21(23)29/h3-5,10,15-18H,6-9,11-13H2,1-2H3
• InChIKey: XPEOKVUGUKTAFC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?

The IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (CID 67984652) is methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.

What is the SMILES notation for methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?

The canonical SMILES for methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C3CCC2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)n1.

What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?

The InChIKey is XPEOKVUGUKTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c1-14-10-22(26(34)35-2)31-27(30-14)33-16-8-9-17(33)12-18(11-16)36-13-19-24(32-37-25(19)15-6-7-15)23-20(28)4-3-5-21(23)29/h3-5,10,15-18H,6-9,11-13H2,1-2H3.

What are the key properties of methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?

methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 510.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 67984652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).